About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide (PubChem CID 118711185) has the molecular formula C31H35ClN6O3
and a molecular weight of 575.11 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide.
Molecular Properties
| Compound Name | N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide |
|---|
| PubChem CID | 118711185 |
|---|
| Molecular Formula | C31H35ClN6O3 |
|---|
| Molecular Weight | 575.11 g/mol |
|---|
| Exact Mass | 574.25 |
|---|
| IUPAC Name | N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide |
|---|
| SMILES | CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4cc(Cl)c(C)cc34)cc2)c1C |
|---|
| InChI | InChI=1S/C31H35ClN6O3/c1-5-6-29(39)25-17-33-38(21(25)3)23-9-7-22(8-10-23)34-31(41)26-18-37(28-16-27(32)20(2)15-24(26)28)19-30(40)36-13-11-35(4)12-14-36/h7-10,15-18H,5-6,11-14,19H2,1-4H3,(H,34,41) |
|---|
| InChIKey | VEXWDYQHJDYFMJ-UHFFFAOYSA-N |
|---|
| XLogP | 5.11 |
|---|
| TPSA | 92.47 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 575.11 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide (CID 118711185) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4cc(Cl)c(C)cc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
The InChIKey is VEXWDYQHJDYFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O3/c1-5-6-29(39)25-17-33-38(21(25)3)23-9-7-22(8-10-23)34-31(41)26-18-37(28-16-27(32)20(2)15-24(26)28)19-30(40)36-13-11-35(4)12-14-36/h7-10,15-18H,5-6,11-14,19H2,1-4H3,(H,34,41).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide has a molecular weight of 575.11 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-6-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 118711185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).